ethyl 2-benzyl-1-methyl-9H-pyrido[3,4-b]indol-2-ium-3-carboxylate bromide

C22H21BrN2O2 — CID 46907592

IUPACethyl 2-benzyl-1-methyl-9H-pyrido[3,4-b]indol-2-ium-3-carboxylate bromide
SMILESCCOC(=O)c1cc2c([nH]c3ccccc32)c(C)[n+]1Cc1ccccc1.[Br-]
InChIInChI=1S/C22H20N2O2.BrH/c1-3-26-22(25)20-13-18-17-11-7-8-12-19(17)23-21(18)15(2)24(20)14-16-9-5-4-6-10-16;/h4-13H,3,14H2,1-2H3;1H
InChIKeyADWJBDVSIMMQAW-UHFFFAOYSA-N
MW425.33 g/mol
LogP1.15
Rot. Bonds4

About ethyl 2-benzyl-1-methyl-9H-pyrido[3,4-b]indol-2-ium-3-carboxylate bromide

ethyl 2-benzyl-1-methyl-9H-pyrido[3,4-b]indol-2-ium-3-carboxylate bromide (PubChem CID 46907592) has the molecular formula C22H21BrN2O2 and a molecular weight of 425.33 g/mol. Its IUPAC name is ethyl 2-benzyl-1-methyl-9H-pyrido[3,4-b]indol-2-ium-3-carboxylate bromide.

Molecular Properties

Compound Nameethyl 2-benzyl-1-methyl-9H-pyrido[3,4-b]indol-2-ium-3-carboxylate bromide
PubChem CID46907592
Molecular FormulaC22H21BrN2O2
Molecular Weight425.33 g/mol
Exact Mass424.08
IUPAC Nameethyl 2-benzyl-1-methyl-9H-pyrido[3,4-b]indol-2-ium-3-carboxylate bromide
SMILESCCOC(=O)c1cc2c([nH]c3ccccc32)c(C)[n+]1Cc1ccccc1.[Br-]
InChIInChI=1S/C22H20N2O2.BrH/c1-3-26-22(25)20-13-18-17-11-7-8-12-19(17)23-21(18)15(2)24(20)14-16-9-5-4-6-10-16;/h4-13H,3,14H2,1-2H3;1H
InChIKeyADWJBDVSIMMQAW-UHFFFAOYSA-N
XLogP1.15
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-1-methyl-9H-pyrido[3,4-b]indol-2-ium-3-carboxylate bromide?
The IUPAC name of ethyl 2-benzyl-1-methyl-9H-pyrido[3,4-b]indol-2-ium-3-carboxylate bromide (CID 46907592) is ethyl 2-benzyl-1-methyl-9H-pyrido[3,4-b]indol-2-ium-3-carboxylate bromide.
What is the SMILES notation for ethyl 2-benzyl-1-methyl-9H-pyrido[3,4-b]indol-2-ium-3-carboxylate bromide?
The canonical SMILES for ethyl 2-benzyl-1-methyl-9H-pyrido[3,4-b]indol-2-ium-3-carboxylate bromide is CCOC(=O)c1cc2c([nH]c3ccccc32)c(C)[n+]1Cc1ccccc1.[Br-].
What is the InChIKey of ethyl 2-benzyl-1-methyl-9H-pyrido[3,4-b]indol-2-ium-3-carboxylate bromide?
The InChIKey is ADWJBDVSIMMQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2.BrH/c1-3-26-22(25)20-13-18-17-11-7-8-12-19(17)23-21(18)15(2)24(20)14-16-9-5-4-6-10-16;/h4-13H,3,14H2,1-2H3;1H.
What are the key properties of ethyl 2-benzyl-1-methyl-9H-pyrido[3,4-b]indol-2-ium-3-carboxylate bromide?
ethyl 2-benzyl-1-methyl-9H-pyrido[3,4-b]indol-2-ium-3-carboxylate bromide has a molecular weight of 425.33 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-1-methyl-9H-pyrido[3,4-b]indol-2-ium-3-carboxylate bromide is sourced from PubChem (CID 46907592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).